data_75T # _chem_comp.id 75T _chem_comp.name "2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-02 _chem_comp.pdbx_modified_date 2017-09-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 358.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5T5U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 75T CAO C1 C 0 1 N N N 6.426 5.325 16.566 -6.255 0.423 1.245 CAO 75T 1 75T CAM C2 C 0 1 N N N 7.066 5.328 17.967 -7.407 1.431 1.210 CAM 75T 2 75T NAS N1 N 0 1 N N N 7.866 6.562 18.187 -8.203 1.224 -0.007 NAS 75T 3 75T CAN C3 C 0 1 N N N 8.915 6.672 17.173 -7.396 1.446 -1.213 CAN 75T 4 75T CAP C4 C 0 1 N N N 8.267 6.757 15.791 -6.244 0.440 -1.250 CAP 75T 5 75T CBA C5 C 0 1 N N N 7.525 5.457 15.546 -5.381 0.612 0.002 CBA 75T 6 75T CAX C6 C 0 1 Y N N 6.907 5.446 14.157 -4.279 -0.416 0.001 CAX 75T 7 75T CAL C7 C 0 1 Y N N 6.972 6.602 13.375 -2.960 -0.012 0.006 CAL 75T 8 75T CAF C8 C 0 1 Y N N 6.264 4.301 13.692 -4.593 -1.764 -0.000 CAF 75T 9 75T CAC C9 C 0 1 Y N N 5.713 4.302 12.421 -3.587 -2.713 -0.002 CAC 75T 10 75T CAE C10 C 0 1 Y N N 5.783 5.436 11.639 -2.264 -2.320 -0.002 CAE 75T 11 75T CAW C11 C 0 1 Y N N 6.375 6.606 12.144 -1.942 -0.964 0.005 CAW 75T 12 75T CAV C12 C 0 1 Y N N 6.414 7.734 11.337 -0.522 -0.536 0.004 CAV 75T 13 75T CAK C13 C 0 1 Y N N 7.498 8.604 11.318 0.495 -1.489 -0.003 CAK 75T 14 75T CAI C14 C 0 1 Y N N 7.474 9.683 10.421 1.814 -1.088 -0.004 CAI 75T 15 75T CAJ C15 C 0 1 Y N N 5.354 7.919 10.458 -0.201 0.821 0.005 CAJ 75T 16 75T CAH C16 C 0 1 Y N N 5.330 9.000 9.599 1.120 1.216 0.004 CAH 75T 17 75T CAU C17 C 0 1 Y N N 6.397 9.903 9.582 2.131 0.264 0.002 CAU 75T 18 75T OAT O1 O 0 1 N N N 6.361 10.955 8.703 3.431 0.656 0.002 OAT 75T 19 75T CAQ C18 C 0 1 N N N 7.128 12.114 9.147 4.420 -0.376 0.000 CAQ 75T 20 75T CAZ C19 C 0 1 Y N N 6.887 12.663 10.404 5.793 0.245 -0.000 CAZ 75T 21 75T CAG C20 C 0 1 Y N N 7.961 12.832 11.266 5.941 1.623 0.006 CAG 75T 22 75T CAB C21 C 0 1 Y N N 7.702 13.385 12.530 7.223 2.150 0.005 CAB 75T 23 75T CAD C22 C 0 1 Y N N 6.416 13.708 12.889 8.305 1.289 -0.002 CAD 75T 24 75T NAR N2 N 0 1 Y N N 5.389 13.521 12.050 8.127 -0.018 -0.009 NAR 75T 25 75T CAY C23 C 0 1 Y N N 5.590 13.011 10.821 6.922 -0.553 -0.002 CAY 75T 26 75T CAA C24 C 0 1 N N N 4.380 12.870 9.911 6.773 -2.053 -0.002 CAA 75T 27 75T H1 H1 H 0 1 N N N 5.729 6.171 16.473 -5.656 0.587 2.141 H1 75T 28 75T H2 H2 H 0 1 N N N 5.882 4.382 16.407 -6.658 -0.590 1.257 H2 75T 29 75T H3 H3 H 0 1 N N N 6.271 5.275 18.725 -8.040 1.289 2.086 H3 75T 30 75T H4 H4 H 0 1 N N N 7.724 4.451 18.064 -7.004 2.443 1.213 H4 75T 31 75T H5 H5 H 0 1 N N N 8.286 6.526 19.094 -9.023 1.812 -0.007 H5 75T 32 75T H7 H7 H 0 1 N N N 9.567 5.788 17.220 -8.020 1.317 -2.097 H7 75T 33 75T H8 H8 H 0 1 N N N 9.511 7.578 17.357 -6.993 2.459 -1.199 H8 75T 34 75T H9 H9 H 0 1 N N N 9.042 6.896 15.022 -6.646 -0.573 -1.279 H9 75T 35 75T H10 H10 H 0 1 N N N 7.563 7.601 15.759 -5.636 0.615 -2.138 H10 75T 36 75T H11 H11 H 0 1 N N N 8.223 4.612 15.643 -4.947 1.612 0.011 H11 75T 37 75T H12 H12 H 0 1 N N N 7.486 7.480 13.737 -2.716 1.040 0.011 H12 75T 38 75T H13 H13 H 0 1 N N N 6.196 3.422 14.316 -5.627 -2.075 -0.000 H13 75T 39 75T H14 H14 H 0 1 N N N 5.228 3.414 12.042 -3.837 -3.763 -0.002 H14 75T 40 75T H15 H15 H 0 1 N N N 5.382 5.425 10.636 -1.479 -3.062 -0.003 H15 75T 41 75T H16 H16 H 0 1 N N N 8.339 8.453 11.978 0.250 -2.541 -0.007 H16 75T 42 75T H17 H17 H 0 1 N N N 8.317 10.358 10.385 2.603 -1.826 -0.010 H17 75T 43 75T H18 H18 H 0 1 N N N 4.540 7.210 10.446 -0.987 1.561 0.006 H18 75T 44 75T H19 H19 H 0 1 N N N 4.487 9.148 8.940 1.369 2.267 0.004 H19 75T 45 75T H20 H20 H 0 1 N N N 8.188 11.822 9.125 4.301 -0.994 0.890 H20 75T 46 75T H21 H21 H 0 1 N N N 6.952 12.913 8.412 4.300 -0.993 -0.890 H21 75T 47 75T H22 H22 H 0 1 N N N 8.961 12.548 10.975 5.077 2.272 0.012 H22 75T 48 75T H23 H23 H 0 1 N N N 8.514 13.557 13.221 7.376 3.219 0.010 H23 75T 49 75T H24 H24 H 0 1 N N N 6.229 14.122 13.869 9.307 1.691 -0.003 H24 75T 50 75T H25 H25 H 0 1 N N N 3.482 13.229 10.436 6.736 -2.414 -1.030 H25 75T 51 75T H26 H26 H 0 1 N N N 4.535 13.466 9.000 7.623 -2.502 0.511 H26 75T 52 75T H27 H27 H 0 1 N N N 4.247 11.812 9.639 5.852 -2.327 0.512 H27 75T 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 75T OAT CAQ SING N N 1 75T OAT CAU SING N N 2 75T CAQ CAZ SING N N 3 75T CAU CAH DOUB Y N 4 75T CAU CAI SING Y N 5 75T CAH CAJ SING Y N 6 75T CAA CAY SING N N 7 75T CAZ CAY DOUB Y N 8 75T CAZ CAG SING Y N 9 75T CAI CAK DOUB Y N 10 75T CAJ CAV DOUB Y N 11 75T CAY NAR SING Y N 12 75T CAG CAB DOUB Y N 13 75T CAK CAV SING Y N 14 75T CAV CAW SING N N 15 75T CAE CAW DOUB Y N 16 75T CAE CAC SING Y N 17 75T NAR CAD DOUB Y N 18 75T CAW CAL SING Y N 19 75T CAC CAF DOUB Y N 20 75T CAB CAD SING Y N 21 75T CAL CAX DOUB Y N 22 75T CAF CAX SING Y N 23 75T CAX CBA SING N N 24 75T CBA CAP SING N N 25 75T CBA CAO SING N N 26 75T CAP CAN SING N N 27 75T CAO CAM SING N N 28 75T CAN NAS SING N N 29 75T CAM NAS SING N N 30 75T CAO H1 SING N N 31 75T CAO H2 SING N N 32 75T CAM H3 SING N N 33 75T CAM H4 SING N N 34 75T NAS H5 SING N N 35 75T CAN H7 SING N N 36 75T CAN H8 SING N N 37 75T CAP H9 SING N N 38 75T CAP H10 SING N N 39 75T CBA H11 SING N N 40 75T CAL H12 SING N N 41 75T CAF H13 SING N N 42 75T CAC H14 SING N N 43 75T CAE H15 SING N N 44 75T CAK H16 SING N N 45 75T CAI H17 SING N N 46 75T CAJ H18 SING N N 47 75T CAH H19 SING N N 48 75T CAQ H20 SING N N 49 75T CAQ H21 SING N N 50 75T CAG H22 SING N N 51 75T CAB H23 SING N N 52 75T CAD H24 SING N N 53 75T CAA H25 SING N N 54 75T CAA H26 SING N N 55 75T CAA H27 SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 75T SMILES ACDLabs 12.01 "C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nccc4)C" 75T InChI InChI 1.03 "InChI=1S/C24H26N2O/c1-18-23(6-3-13-26-18)17-27-24-9-7-19(8-10-24)21-4-2-5-22(16-21)20-11-14-25-15-12-20/h2-10,13,16,20,25H,11-12,14-15,17H2,1H3" 75T InChIKey InChI 1.03 ABQOLQKFNLZDIM-UHFFFAOYSA-N 75T SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4" 75T SMILES CACTVS 3.385 "Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4" 75T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC4" 75T SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 75T "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine" 75T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methyl-3-[[4-(3-piperidin-4-ylphenyl)phenoxy]methyl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75T "Create component" 2016-09-02 RCSB 75T "Initial release" 2017-09-13 RCSB #